Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
CHS
CHS
Name:4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID
Formula:C11 H21 N O3
SMILES:O=C(O)CC(O)C(N)CC1CCCCC1
InChi:InChI=1S/C11H21NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h8-10,13H,1-7,12H2,(H,14,15)/t9-,10-/m0/s1
Definition date:1999-07-08
Last modified:2023-11-03
Identifier:4-amino-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonic acid
R9E
R9E
Name:2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide
Formula:C18 H14 Cl F N2 O2
SMILES:Clc1cccc(c1)CC(=O)Nc1cncc2cc(F)c(cc21)OC
InChi:InChI=1S/C18H14ClFN2O2/c1-24-17-8-14-12(7-15(17)20)9-21-10-16(14)22-18(23)6-11-3-2-4-13(19)5-11/h2-5,7-10H,6H2,1H3,(H,22,23)
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide
R9I
R9I
Name:methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate
Formula:C23 H23 Cl N4 O5 S
SMILES:O=C(OC)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate
R9R
R9R
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C24 H24 Cl N3 O5 S2
SMILES:O=S(=O)(CC1(C)CS(=O)(=O)C1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C24H24ClN3O5S2/c1-24(13-34(30,31)14-24)15-35(32,33)28-11-17-6-7-18(25)8-20(17)21(12-28)23(29)27-22-10-26-9-16-4-2-3-5-19(16)22/h2-10,21H,11-15H2,1H3,(H,27,29)/t21-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
R9Z
R9Z
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C24 H24 Cl N3 O4 S
SMILES:COC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C24H24ClN3O4S/c1-32-24(8-9-24)15-33(30,31)28-13-17-6-7-18(25)10-20(17)21(14-28)23(29)27-22-12-26-11-16-4-2-3-5-19(16)22/h2-7,10-12,21H,8-9,13-15H2,1H3,(H,27,29)/t21-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CIR
CIR
Name:CITRULLINE
Formula:C6 H13 N3 O3
SMILES:O=C(O)C(N)CCCNC(=O)N
InChi:InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
Definition date:1999-07-08
Last modified:2023-11-03
Identifier:N~5~-carbamoyl-L-ornithine
RAQ
RAQ
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C25 H26 Cl N3 O4 S
SMILES:O=S(=O)(CC1CCOCC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C25H26ClN3O4S/c26-20-6-5-19-14-29(34(31,32)16-17-7-9-33-10-8-17)15-23(22(19)11-20)25(30)28-24-13-27-12-18-3-1-2-4-21(18)24/h1-6,11-13,17,23H,7-10,14-16H2,(H,28,30)/t23-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CJO
CJO
Name:[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
Formula:C15 H21 N3 O5
SMILES:O=C1N(CC(=O)O)C(NC1Cc2ccc(O)cc2)C(N)C(O)C
InChi:InChI=1S/C15H21N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13-14,17,19-20H,6-7,16H2,1H3,(H,21,22)/t8-,11-,13+,14?/m1/s1
Definition date:2008-12-19
Last modified:2023-11-03
Identifier:[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
RBM
RBM
Name:(4S)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C23 H22 Cl N5 O3 S
SMILES:N#CCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C23H22ClN5O3S/c1-28(10-4-9-25)33(31,32)29-14-17-7-8-18(24)11-20(17)21(15-29)23(30)27-22-13-26-12-16-5-2-3-6-19(16)22/h2-3,5-8,11-13,21H,4,10,14-15H2,1H3,(H,27,30)/t21-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-2-[(2-cyanoethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CKC
CKC
Name:(3S)-3,7-diaminoheptan-2-one
Formula:C7 H16 N2 O
SMILES:O=C(C)C(N)CCCCN
InChi:InChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1
Definition date:2014-09-15
Last modified:2023-11-03
Release date:2014-10-08
Identifier:(3S)-3,7-diaminoheptan-2-one
RBX
RBX
Name:(4S)-6-chloro-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C22 H23 Cl N4 O3 S
SMILES:CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C22H23ClN4O3S/c1-3-26(2)31(29,30)27-13-16-8-9-17(23)10-19(16)20(14-27)22(28)25-21-12-24-11-15-6-4-5-7-18(15)21/h4-12,20H,3,13-14H2,1-2H3,(H,25,28)/t20-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
RC7
RC7
Name:2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:C17 H14 N4 O4
SMILES:OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3
InChi:InChI=1S/C17H14N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-8,10,22H,9H2,(H,18,19)(H,23,24)/b6-3+,14-7-
Synonyms:RED CHROMOPHORE (HIS-TYR-GLY)
Definition date:2007-03-23
Last modified:2023-11-03
Identifier:2-[(4~{Z})-4-[(4-hydroxyphenyl)methylidene]-2-[(~{E})-2-(1~{H}-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
RC9
RC9
Name:(4S)-6-chloro-2-[(1-cyanocyclobutyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C25 H23 Cl N4 O3 S
SMILES:N#CC1(CCC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C25H23ClN4O3S/c26-19-7-6-18-13-30(34(32,33)16-25(15-27)8-3-9-25)14-22(21(18)10-19)24(31)29-23-12-28-11-17-4-1-2-5-20(17)23/h1-2,4-7,10-12,22H,3,8-9,13-14,16H2,(H,29,31)/t22-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-2-[(1-cyanocyclobutyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
RD5
RD5
Name:2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide
Formula:C19 H18 Cl N3 O3 S
SMILES:CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C19H18ClN3O3S/c1-27(25,26)22-11-13-6-7-16(20)8-15(13)9-19(24)23-18-12-21-10-14-4-2-3-5-17(14)18/h2-8,10,12,22H,9,11H2,1H3,(H,23,24)
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide
CLV
CLV
Name:{(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID
Formula:C7 H11 N3 O3
SMILES:O=C1C=NC(N1CC(=O)O)C(N)C
InChi:InChI=1S/C7H11N3O3/c1-4(8)7-9-2-5(11)10(7)3-6(12)13/h2,4,7H,3,8H2,1H3,(H,12,13)/t4-,7-/m0/s1
Synonyms:CHROMOPHORE (ALA-PHE-GLY)
Definition date:2007-03-22
Last modified:2023-11-03
Identifier:{(2S)-2-[(1S)-1-aminoethyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl}acetic acid
RDK
RDK
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
Formula:C19 H16 Cl N3 O3 S
SMILES:Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C19H16ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
RDQ
RDQ
Name:(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C23 H22 Cl N5 O5 S
SMILES:CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21
InChi:InChI=1S/C23H22ClN5O5S/c1-25-21(30)12-29-11-19(18-7-14(24)4-6-16(18)23(29)32)22(31)27-20-10-26-9-13-3-5-15(8-17(13)20)28-35(2,33)34/h3-10,19,28H,11-12H2,1-2H3,(H,25,30)(H,27,31)/t19-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
RDX
RDX
Name:(4S)-6-chloro-2-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C22 H23 Cl N4 O4 S
SMILES:OCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C22H23ClN4O4S/c1-26(8-9-28)32(30,31)27-13-16-6-7-17(23)10-19(16)20(14-27)22(29)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20,28H,8-9,13-14H2,1H3,(H,25,29)/t20-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-2-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CME
CME
Name:S,S-(2-HYDROXYETHYL)THIOCYSTEINE
Formula:C5 H11 N O3 S2
SMILES:O=C(O)C(N)CSSCCO
InChi:InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
Definition date:1999-07-08
Last modified:2023-11-03
Identifier:3-[(2-hydroxyethyl)disulfanyl]-L-alanine
RE0
RE0
Name:3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:C11 H12 N2 O4
SMILES:O=C(O)C(N)CC2(O)c1ccccc1NC2=O
InChi:InChI=1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11+/m0/s1
Definition date:2011-02-03
Last modified:2023-11-03
Identifier:3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
CMH
CMH
Name:S-(METHYLMERCURY)-L-CYSTEINE
Formula:C4 H9 Hg N O2 S
SMILES:O=C(O)C(N)CS[Hg]C
InChi:InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6
Definition date:2004-10-29
Last modified:2023-11-03
Identifier:(L-cysteinato-kappaS~3~)(methyl)mercury
RE3
RE3
Name:3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:C11 H12 N2 O4
SMILES:O=C(O)C(N)CC2(O)c1ccccc1NC2=O
InChi:InChI=1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11-/m0/s1
Definition date:2011-02-03
Last modified:2023-11-03
Identifier:3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
CML
CML
Name:(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
Formula:C7 H11 N O6 S
SMILES:O=C(O)C(N)CSC(C(=O)O)CC(=O)O
InChi:InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1
Definition date:2007-10-11
Last modified:2023-11-03
Identifier:(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
CMT
CMT
Name:O-METHYLCYSTEINE
Formula:C4 H9 N O2 S
SMILES:O=C(OC)C(N)CS
InChi:InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1
Definition date:2000-01-19
Last modified:2023-11-03
Identifier:methyl L-cysteinate
REU
REU
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C23 H23 Cl N4 O2
SMILES:CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C23H23ClN4O2/c1-14(22(29)25-2)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)27-21-11-26-10-15-5-3-4-6-18(15)21/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,27,30)/t14-,20+/m0/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon